nuclear-electronic orbital
Semiclassical real-time nuclear-electronic orbital approach for molecular polaritons: Unified theory of electronic and vibrational strong couplings
/in Publications, Tao /by Jiayun Zhong327. T. E. Li, Z. Tao, and S. Hammes-Schiffer, “Semiclassical real-time nuclear-electronic orbital approach for molecular polaritons: Unified theory of electronic and vibrational strong couplings,” J. Chem. Theory Comp. (in press). DOI: 10.1021/acs.jctc.2c00096
Quantum simulations of vibrational strong coupling via path integrals
/in Publications, Tao /by Jiayun Zhong326. T. E. Li, A. Nitzan, S. Hammes-Schiffer, and J. E. Subotnik, “Quantum simulations of vibrational strong coupling via path integrals,” J. Phys. Chem. Lett. 13, 3890-3895 (2022). DOI: 10.48550/arXiv.2203.03001
Solvated nuclear-electronic orbital structure and dynamics
/in coraline, Publications /by Jiayun Zhong320. A. Wildman, Z. Tao, L. Zhao, S. Hammes-Schiffer, and X. Li, “Solvated nuclear-electronic orbital structure and dynamics,” J. Chem. Theory Comp. 18, 1340-1346 (2022). DOI: 10.1021/acs.jctc.1c01285
Analytical gradients for nuclear-electronic orbital multistate density functional theory: Geometry optimizations and reaction paths
/in Publications, qi /by Jiayun Zhong319. Q. Yu, P. E. Schneider, and S. Hammes-Schiffer, “Analytical gradients for nuclear-electronic orbital multistate density functional theory: Geometry optimizations and reaction paths,” J. Chem. Phys. 156, 114115 (2022). DOI: 10.1063/5.0085344
Theoretical perspectives on non-Born-Oppenheimer effects in chemistry
/in Publications /by Jiayun ZhongDirect dynamics with nuclear-electronic orbital density functional theory
/in coraline, Publications, qi /by Jiayun Zhong316. Z. Tao, Q. Yu, S. Roy, and S. Hammes-Schiffer, “Direct dynamics with nuclear-electronic orbital density functional theory,” Acc. Chem. Res. 54, 4131-4141 (2021). DOI: 10.1021/acs.accounts.1c00516
Analytical gradients for nuclear-electronic orbital time-dependent density functional theory: Excited state geometry optimizations and adiabatic excitation energies
/in coraline, Publications /by Jiayun Zhong308. Z. Tao, S. Roy, P. E. Schneider, F. Pavošević, and S. Hammes-Schiffer, “Analytical gradients for nuclear-electronic orbital time-dependent density functional theory: Excited state geometry optimizations and adiabatic excitation energies,” J. Chem. Theory Comp.17, 5110-5122 (2021) . DOI: 10.1021/acs.jctc.1c00454
Nuclear-electronic orbital methods: Foundations and prospects
/in Publications /by Coraline Tao306. S. Hammes-Schiffer, “Nuclear-electronic orbital methods: Foundations and prospects,” J. Chem. Phys. 143, 8381-8390 (2021).
Multicomponent coupled cluster singles and doubles with density fitting: Protonated water tetramers with quantized protons
/in coraline, fabijan, Publications /by Coraline Tao298. F. Pavošević, Z. Tao, and S. Hammes-Schiffer, “Multicomponent coupled cluster singles and doubles with density fitting: Protonated water tetramers with quantized protons,” J. Phys. Chem. Lett. 12, 1631-1637 (2021).
Location
Contact
Sharon Hammes-Schiffer
Sterling Professor of Chemistry
Sterling Chemistry Lab, Rm 178
Department of Chemistry
Yale University
225 Prospect Street, PO Box 208107
New Haven, CT 06520-8107
Phone: (203) 436-3936
e-mail: sharon.hammes-schiffer@yale.edu
Tags in Publications
[FeFe]-hydrogenase models [NiFe]-hydrogenase models BLUF catalysis coupled motions Density functional theory treatment Dihydrofolate reductase DNA DNA polymerase electron transfer Electron-proton correlation electrostatics enzyme catalysis Escherichia coli Hartree-Fock HDV ribozyme hydride transfer hydrogen atom transfer hydrogen bonding hydrogen evolution hydrogen tunneling inverted region behavior Ketosteroid Isomerase kinetic isotope effect Liver alcohol dehydrogenase metal ion molecular dynamics molecular electrocatalysts multicomponent density functional theory Nonadiabatic dynamics nonadiabaticity Nuclear quantum effects nuclear-electronic orbital photoinduced proton-coupled electron transfer proton relays Proton transfer proton-coupled electron transfer QM/MM real-time nuclear-electronic orbital reorganization energies ribozyme solvent dynamics Soybean lipoxygenase Surface hopping Vibrational analysis